5-chloroquinoline-8-sulfonic acid

• ChemBase ID: 164586
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: c1(ccc(c2c1cccn2)S(=O)(=O)O)Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)S(=O)(=O)O
• InChI: InChI=1S/C9H6ClNO3S/c10-7-3-4-8(15(12,13)14)9-6(7)2-1-5-11-9/h1-5H,(H,12,13,14)
• InChIKey: SWAFLXKUWRFGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinoline-8-sulfonic acid
• IUPAC Traditional name: 5-chloroquinoline-8-sulfonic acid
• Synonyms: 5-Chloro-8-quinolinesulfonic Acid; 5-Chloroquinoline-8-sulfonic Acid

Database IDs

• CAS Number: 90225-09-5
• PubChem SID: 162258721
• PubChem CID: 29976225

CALCULATED PROPERTIES

• Acid pKa: -3.9296386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46064332
• LogD (pH = 7.4): -0.46054813
• Log P: -0.59937876
• Molar Refractivity: 55.4066 cm^3
• Polarizability: 23.442703 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Beige Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C381245

Used in the synthesis of 5-chloro-8-mercaptoquinoline and its salts.